NCID-ZINC05519447

MMsINC code: MMs02470091

• Type: Neutral
• Formula: C₂₄H₃₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C24H37N3O4/c1-16(2)14-20(23(30)31-24(3,4)5)27-22(29)19(15-17-10-7-6-8-11-17)26-21(28)18-12-9-13-25-18/h6-8,10-11,16,18-20,25H,9,12-15H2,1-5H3,(H,26,28)(H,27,29)/t18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=137.062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.577 g/mol
• logS: -5.03359
• SlogP: 2.33847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658258
• Sterimol/B1: 2.22418
• Sterimol/B2: 2.38609
• Sterimol/B3: 5.7065
• Sterimol/B4: 8.83956
• Sterimol/L: 18.6345

Surface and Volume Properties

• Accessible surface: 742.657
• Positive charged surface: 521.772
• Negative charged surface: 220.885
• Volume: 440.5
• Hydrophobic surface: 561.18
• Hydrophilic surface: 181.477

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1